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	hartrees
Energy at 0K	-476.657517
Energy at 298.15K
HF Energy	-476.462517
Nuclear repulsion energy	93.004265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	6.61
2	A'	3098	3098	19.32
3	A'	3037	3037	4.05
4	A'	1494	1494	6.17
5	A'	1403	1403	12.60
6	A'	1387	1387	60.09
7	A'	1171	1171	36.91
8	A'	1090	1090	6.72
9	A'	836	836	0.92
10	A'	396	396	1.81
11	A"	3085	3085	5.38
12	A"	1487	1487	8.38
13	A"	1058	1058	4.91
14	A"	774	774	13.28
15	A"	173	173	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.485	0.713	0.000
S3	0.874	-0.742	0.000
H4	0.519	1.578	0.000
H5	-1.946	-0.269	0.000
H6	-1.819	1.276	0.874
H7	-1.819	1.276	-0.874

	C1	C2	S3	H4	H5	H6	H7
C1		1.4881	1.6202	1.0875	2.1404	2.1217	2.1217
C2	1.4881		2.7719	2.1825	1.0852	1.0920	1.0920
S3	1.6202	2.7719		2.3474	2.8590	3.4769	3.4769
H4	1.0875	2.1825	2.3474		3.0800	2.5143	2.5143
H5	2.1404	1.0852	2.8590	3.0800		1.7798	1.7798
H6	2.1217	1.0920	3.4769	2.5143	1.7798		1.7487
H7	2.1217	1.0920	3.4769	2.5143	1.7798	1.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.604	C1	C2	H6	109.685
C1	C2	H7	109.685	C2	C1	S3	126.143
C2	C1	H4	114.965	S3	C1	H4	118.891
H5	C2	H6	109.667	H5	C2	H7	109.667
H6	C2	H7	106.395

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)